On Sun, Oct 4, 2015 at 9:42 PM, Mohd Farid Ismail
<mohd.farid.ismail.yandex.com> wrote:
> radial file1.dat 0.1 20 .C1 :200 volume intrdf file1.dat
>
> where residue 200 is a 10-atom solvent molecule, does this calculates the
> RDF from the center of geometry of residue 200?
No, by default it uses every atom in the mask. To use the center of
the atoms in the mask use the 'center2' keyword (since it is the
second mask - you would use 'center1' if you wanted the center of the
first mask).
-Dan
>
> --
>
> Mohd Farid Ismail
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
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Received on Sun Oct 04 2015 - 21:00:05 PDT
